GENERAL INFO

Title: 000104716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Br 2 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -466.193667392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2936 -0.1585 -0.0001 0.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1297 -88.2804 -100.6661 -5.4351 0.0018 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -466.193697971 Eh
Zero-point correction 0.141738 Eh
Thermal correction to Energy 0.153125 Eh
Thermal correction to Enthalpy 0.154069 Eh
Thermal correction to Gibbs Free Energy 0.102752 Eh
Sum of electronic and zero-point Energies -466.051960 Eh
Sum of electronic and thermal Energies -466.040573 Eh
Sum of electronic and thermal Enthalpies -466.039629 Eh
Sum of electronic and thermal Free Energies -466.090946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3295 -0.0509 -0.0001 0.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0226 -79.7884 -100.6657 -5.6336 -0.0006 0.0019

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